@article{9869723,
author = {Chen, Xin and Gao, Yingxiang and Shang, Honghui and Li, Fang and Xu, Zhiqian and Liu, Xin and Chen, Dexun},
doi = {10.1109/TPDS.2022.3202518},
file = {:C\:/Users/Administrator/AppData/Local/Mendeley Ltd./Mendeley Desktop/Downloaded/Chen et al. - 2022 - Increasing the Efficiency of Massively Parallel Sparse Matrix-Matrix Multiplication in First-Principles Calculation.pdf:pdf},
issn = {1045-9219},
journal = {IEEE Transactions on Parallel and Distributed Systems},
month = {dec},
number = {12},
pages = {4752--4766},
title = {{Increasing the Efficiency of Massively Parallel Sparse Matrix-Matrix Multiplication in First-Principles Calculation on the New-Generation Sunway Supercomputer}},
url = {https://ieeexplore.ieee.org/document/9869723/},
volume = {33},
year = {2022}
}

@article{Li2022,
author = {Li, Xufeng and Wang, Aolei and Chen, Hailong and Tao, Weijian and Chen, Zeng and Zhang, Chi and Li, Yujie and Zhang, Yiran and Shang, Honghui and Weng, Yu-xiang and Zhao, Jin and Zhu, Haiming},
doi = {10.1021/acs.nanolett.2c03689},
file = {:C\:/Users/shanghui/Documents/work/shanghui_latex/my_publication/2022_Nano_Letter.pdf:pdf},
issn = {1530-6984},
journal = {Nano Letters},
keywords = {coherent phonon,cri 3,exciton polaron,jahn-teller effect,layered semiconductor},
month = {nov},
number = {21},
pages = {8755--8762},
title = {{Ultrafast Spontaneous Localization of a Jahn-Teller Exciton Polaron in Two-Dimensional Semiconducting CrI 3 by Symmetry Breaking}},
url = {https://pubs.acs.org/doi/10.1021/acs.nanolett.2c03689},
volume = {22},
year = {2022}
}

@article{Tahir2022,
abstract = {We develop and implement a formalism which enables calculating the analytical gradients of particle-hole random-phase approximation (RPA) ground-state energy with respect to the atomic positions within the atomic orbital basis set framework. Our approach is based on a localized resolution of identity (LRI) approximation for evaluating the two-electron Coulomb integrals and their derivatives, and the density functional perturbation theory for computing the first-order derivatives of the Kohn-Sham (KS) orbitals and orbital energies. Our implementation allows one to relax molecular structures at the RPA level using both Gaussian-type orbitals (GTOs) and numerical atomic orbitals (NAOs). Benchmark calculations against previous implementations show that our approach delivers adequate numerical precision, highlighting the usefulness of LRI in the context of RPA gradient evaluations. A careful assessment of the quality of RPA geometries for small molecules reveals that post-KS RPA systematically overestimates the bond lengths. We furthermore optimized the geometries of the four low-lying water hexamers-cage, prism, cyclic, and book isomers, and determined the energy hierarchy of these four isomers using RPA. The obtained RPA energy ordering is in good agreement with that yielded by the coupled cluster method with single, double and perturbative triple excitations, despite that the dissociation energies themselves are appreciably underestimated. The underestimation of the dissociation energies by RPA is well corrected by the renormalized single excitation correction.},
archivePrefix = {arXiv},
arxivId = {2109.00742},
author = {Tahir, Muhammad N. and Zhu, Tong and Shang, Honghui and Li, Jia and Blum, Volker and Ren, Xinguo},
doi = {10.1021/acs.jctc.2c00512},
eprint = {2109.00742},
file = {:C\:/Users/shanghui/Documents/work/shanghui_latex/my_publication/2022_Tahir_JCTC_RPA_force.pdf:pdf},
issn = {1549-9618},
journal = {Journal of Chemical Theory and Computation},
month = {sep},
number = {9},
pages = {5297--5311},
title = {{Localized Resolution of Identity Approach to the Analytical Gradients of Random-Phase Approximation Ground-State Energy: Algorithm and Benchmarks}},
url = {https://pubs.acs.org/doi/10.1021/acs.jctc.2c00512},
volume = {18},
year = {2022}
}

We develop and implement a formalism which enables calculating the analytical gradients of particle-hole random-phase approximation (RPA) ground-state energy with respect to the atomic positions within the atomic orbital basis set framework. Our approach is based on a localized resolution of identity (LRI) approximation for evaluating the two-electron Coulomb integrals and their derivatives, and the density functional perturbation theory for computing the first-order derivatives of the Kohn-Sham (KS) orbitals and orbital energies. Our implementation allows one to relax molecular structures at the RPA level using both Gaussian-type orbitals (GTOs) and numerical atomic orbitals (NAOs). Benchmark calculations against previous implementations show that our approach delivers adequate numerical precision, highlighting the usefulness of LRI in the context of RPA gradient evaluations. A careful assessment of the quality of RPA geometries for small molecules reveals that post-KS RPA systematically overestimates the bond lengths. We furthermore optimized the geometries of the four low-lying water hexamers-cage, prism, cyclic, and book isomers, and determined the energy hierarchy of these four isomers using RPA. The obtained RPA energy ordering is in good agreement with that yielded by the coupled cluster method with single, double and perturbative triple excitations, despite that the dissociation energies themselves are appreciably underestimated. The underestimation of the dissociation energies by RPA is well corrected by the renormalized single excitation correction.

@article{Ding2022,
author = {Ding, Chuyun and Yao, Yuyu and Zhu, Leilei and Shang, Honghui and Xu, Peng and Liu, Xiaolin and Lin, Jia and Wang, Feng and Zhan, Xueying and He, Jun and Wang, Zhenxing},
doi = {10.1002/smll.202108017},
file = {:C\:/Users/shanghui/Documents/work/shanghui_latex/my_publication/2022_Small_Ding.pdf:pdf},
issn = {1613-6810},
journal = {Small},
month = {apr},
number = {16},
pages = {2108017},
title = {{Growth, Raman Scattering Investigation and Photodetector Properties of 2D SnP}},
url = {https://onlinelibrary.wiley.com/doi/10.1002/smll.202108017},
volume = {18},
year = {2022}
}

@article{Tao2022,
author = {Tao, Weijian and Zhu, Leilei and Li, Kanghua and Chen, Chao and Chen, Yuzhong and Li, Yujie and Li, Xufeng and Tang, Jiang and Shang, Honghui and Zhu, Haiming},
doi = {10.1002/advs.202202154},
file = {:C\:/Users/shanghui/Documents/work/shanghui_latex/my_publication/2022_Advanced_Science.pdf:pdf},
issn = {2198-3844},
journal = {Advanced Science},
month = {jun},
pages = {2202154},
title = {{Coupled Electronic and Anharmonic Structural Dynamics for Carrier Self‐Trapping in Photovoltaic Antimony Chalcogenides}},
url = {https://onlinelibrary.wiley.com/doi/10.1002/advs.202202154},
volume = {2202154},
year = {2022}
}

@article{Shang2022,
abstract = {Quantum computational chemistry (QCC) is the use of quantum computers to solve problems in computational quantum chemistry. We develop a high performance variational quantum eigensolver (VQE) simulator for simulating quantum computational chemistry problems on a new Sunway supercomputer. The major innovations include: (1) a Matrix Product State (MPS) based VQE simulator to reduce the amount of memory needed and increase the simulation efficiency; (2) a combination of the Density Matrix Embedding Theory with the MPS-based VQE simulator to further extend the simulation range; (3) A three-level parallelization scheme to scale up to 20 million cores; (4) Usage of the Julia script language as the main programming language, which both makes the programming easier and enables cutting edge performance as native C or Fortran; (5) Study of real chemistry systems based on the VQE simulator, achieving nearly linearly strong and weak scaling. Our simulation demonstrates the power of VQE for large quantum chemistry systems, thus paves the way for large-scale VQE experiments on near-term quantum computers.},
archivePrefix = {arXiv},
arxivId = {2207.03711},
author = {Shang, Honghui and Shen, Li and Fan, Yi and Xu, Zhiqian and Guo, Chu and Liu, Jie and Zhou, Wenhao and Ma, Huan and Lin, Rongfen and Yang, Yuling and Li, Fang and Wang, Zhuoya and Zhang, Yunquan and Li, Zhenyu},
eprint = {2207.03711},
file = {:C\:/Users/shanghui/Documents/work/shanghui_latex/27_quantum/2022_SC_03_publish/03_SC_publish/Manuscript.pdf:pdf},
isbn = {9781665454445},
pages = {1--13},
title = {{Large-Scale Simulation of Quantum Computational Chemistry on a New Sunway Supercomputer}},
url = {http://arxiv.org/abs/2207.03711},
year = {2022}
}

Quantum computational chemistry (QCC) is the use of quantum computers to solve problems in computational quantum chemistry. We develop a high performance variational quantum eigensolver (VQE) simulator for simulating quantum computational chemistry problems on a new Sunway supercomputer. The major innovations include: (1) a Matrix Product State (MPS) based VQE simulator to reduce the amount of memory needed and increase the simulation efficiency; (2) a combination of the Density Matrix Embedding Theory with the MPS-based VQE simulator to further extend the simulation range; (3) A three-level parallelization scheme to scale up to 20 million cores; (4) Usage of the Julia script language as the main programming language, which both makes the programming easier and enables cutting edge performance as native C or Fortran; (5) Study of real chemistry systems based on the VQE simulator, achieving nearly linearly strong and weak scaling. Our simulation demonstrates the power of VQE for large quantum chemistry systems, thus paves the way for large-scale VQE experiments on near-term quantum computers.

@article{Wu2021,
abstract = {The Poisson solver for the calculation of the electrostatic potential is an essential primitive in quantum mechanics calculations. In this article, we adopt the Ewald method and propose a highly-optimized and scalable framework for Poisson solver, MMEwald, on the new generation Sunway supercomputer, capable of utilizing the collection of 390-core accelerators it uses. The MMEwald is based on a grid adapted cut-plane approach to partition the points into batches and distribute the batch to the processors. Furthermore, we propose a set of architecture-specific optimizations to efficiently utilize the memory bandwidth and computation capacity of the supercomputer. Experimental results demonstrate the efficiency of the MMEwald in providing strong and weak scaling performance.},
author = {Wu, Mingchuan and Wu, Yangjun and Shang, Honghui and Liu, Ying and Cui, Huimin and Li, Fang and Duan, Xiaohui and Zhang, Yunquan and Feng, Xiaobing},
doi = {10.1109/TPDS.2021.3127138},
file = {:C\:/Users/Administrator/AppData/Local/Mendeley Ltd./Mendeley Desktop/Downloaded/Wu et al. - 2022 - Scaling Poisson Solvers on Many Cores via MMEwald.pdf:pdf},
issn = {15582183},
journal = {IEEE Transactions on Parallel and Distributed Systems},
keywords = {Architecture-specific optimizations,Many-core processor,Poisson solver},
month = {aug},
number = {8},
pages = {1888--1901},
title = {{Scaling Poisson Solvers on Many Cores via MMEwald}},
url = {https://ieeexplore.ieee.org/document/9611019/},
volume = {33},
year = {2022}
}

The Poisson solver for the calculation of the electrostatic potential is an essential primitive in quantum mechanics calculations. In this article, we adopt the Ewald method and propose a highly-optimized and scalable framework for Poisson solver, MMEwald, on the new generation Sunway supercomputer, capable of utilizing the collection of 390-core accelerators it uses. The MMEwald is based on a grid adapted cut-plane approach to partition the points into batches and distribute the batch to the processors. Furthermore, we propose a set of architecture-specific optimizations to efficiently utilize the memory bandwidth and computation capacity of the supercomputer. Experimental results demonstrate the efficiency of the MMEwald in providing strong and weak scaling performance.

@inproceedings{HonghuiShangXinChen2021,
address = {New York, NY, USA},
author = {Shang, Honghui and Chen, Xin and Gao, Xingyu and Lin, Rongfen and Wang, Lifang and Li, Fang and Xiao, Qian and Xu, Lei and Sun, Qiang and Zhu, Leilei and Wang, Fei and Zhang, Yunquan and Song, Haifeng},
booktitle = {Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis},
doi = {10.1145/3458817.3476174},
file = {:C\:/Users/shanghui/Documents/work/shanghui_latex/23_SC_21_publish/2021_tensorkmc.pdf:pdf},
isbn = {9781450384421},
month = {nov},
pages = {1--14},
publisher = {ACM},
title = {{TensorKMC: Kinetic Monte Carlo Simulation of 50 Trillion Atoms Driven by Deep Learning on a New Generation of Sunway Supercomputer}},
url = {https://dl.acm.org/doi/10.1145/3458817.3476174},
year = {2021}
}

@inproceedings{Shang2021,
address = {New York, NY, USA},
author = {Shang, Honghui and Li, Fang and Zhang, Yunquan and Liu, Ying and Zhang, Libo and Wu, Mingchuan and Wu, Yangjun and Wei, Di and Cui, Huimin and Liu, Xin and Wang, Fei and Ye, Yuxi and Gao, Yingxiang and Ni, Shuang and Chen, Xin and Chen, Dexun},
booktitle = {Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis},
doi = {10.1145/3458817.3476160},
file = {:C\:/Users/shanghui/Documents/work/shanghui_latex/17_aims_sw/2021_03_SC_03_publish/01_20210826/Manuscript.pdf:pdf},
isbn = {9781450384421},
month = {nov},
pages = {1--15},
publisher = {ACM},
title = {{Accelerating all-electron ab initio simulation of raman spectra for biological systems}},
url = {https://dl.acm.org/doi/10.1145/3458817.3476160},
year = {2021}
}

@inproceedings{LiFang2021,
address = {New York, NY, USA},
author = {Li, Fang and Liu, Xin and Liu, Yong and Zhao, Pengpeng and Yang, Yuling and Shang, Honghui and Sun, Weizhe and Wang, Zhen and Dong, Enming and Chen, Dexun},
booktitle = {Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis},
doi = {10.1145/3458817.3476161},
file = {:C\:/Users/shanghui/Documents/work/shanghui_latex/23_SC_21_publish/2021_SW_Qsim.pdf:pdf},
isbn = {9781450384421},
month = {nov},
number = {1},
pages = {1--13},
publisher = {ACM},
title = {{SW_Qsim: A Minimize-Memory Quantum Simulator with High-Performance on a New Sunway Supercomputer}},
url = {https://dl.acm.org/doi/10.1145/3458817.3476161},
volume = {1},
year = {2021}
}

@inproceedings{Shang2021_GB_final,
abstract = {Raman spectroscopy provides chemical and compositional information that can serve as a structural fingerprint for various materials. Therefore, simulations of Raman spectra, including both quantum perturbation analyses and ground-state calculations, are of significant interest. However, highly accurate full quantum mechanical (QM) simulations of Raman spectra have previously been confined to small systems. For large systems such as biological materials, full QM simulations have an extremely high computational cost and remain challenging. In this work, robust new algorithms and advanced implementations on many-core architectures are employed to enable fast, accurate, and massively parallel full ab initio simulations of the Raman spectra of realistic biological systems containing up to 3006 atoms, with excellent strong and weak scaling. Up to a performance of 468.5 PFLOP/s in double-precision and 813.7 PLOPS/s in mixed-half precision is achieved on the new-generation Sunway high-performance computing system, suggesting the potential for new applications of the QM approach to biological systems.},
address = {New York, NY, USA},
author = {Shang, Honghui and Li, Fang and Zhang, Yunquan and Zhang, Libo and Fu, You and Gao, Yingxiang and Wu, Yangjun and Duan, Xiaohui and Lin, Rongfen and Liu, Xin and Liu, Ying and Chen, Dexun},
booktitle = {Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis},
doi = {10.1145/3458817.3487402},
file = {:C\:/Users/shanghui/Documents/work/shanghui_latex/17_aims_sw/2021_02_GB/GB_03_publish/Manuscript_with_copyright.pdf:pdf},
isbn = {9781450384421},
keywords = {all-electron,bio-,many-core processor,massively parallel and high-,performance simulations,quantum mechanics,raman spectra},
month = {nov},
pages = {1--13},
publisher = {ACM},
title = {{Extreme-scale ab initio quantum raman spectra simulations on the leadership HPC system in China}},
url = {https://dl.acm.org/doi/10.1145/3458817.3487402},
year = {2021}
}

Raman spectroscopy provides chemical and compositional information that can serve as a structural fingerprint for various materials. Therefore, simulations of Raman spectra, including both quantum perturbation analyses and ground-state calculations, are of significant interest. However, highly accurate full quantum mechanical (QM) simulations of Raman spectra have previously been confined to small systems. For large systems such as biological materials, full QM simulations have an extremely high computational cost and remain challenging. In this work, robust new algorithms and advanced implementations on many-core architectures are employed to enable fast, accurate, and massively parallel full ab initio simulations of the Raman spectra of realistic biological systems containing up to 3006 atoms, with excellent strong and weak scaling. Up to a performance of 468.5 PFLOP/s in double-precision and 813.7 PLOPS/s in mixed-half precision is achieved on the new-generation Sunway high-performance computing system, suggesting the potential for new applications of the QM approach to biological systems.

@article{Xu2021,
abstract = {Vacancy and its clusters are among the most important defects induced by self-irradiation in plutonium-gallium (Pu-Ga) alloys. For decades-long stockpiles, the generation and evolution of vacancy defects could cause void swelling and helium bubble formation, resulting in the ageing of the Pu-Ga alloys. Therefore, to shed light on the ageing mechanisms caused by vacancies in Pu-Ga alloys, the long-term behaviour of vacancy defects in Pu-Ga alloys is simulated employing an AKMC model parameterized by molecular statics calculations. By tracking the number of vacancy defects, the size distribution of vacancy clusters, and the largest vacancy clusters over time, we found that temperature and Ga concentration significantly influence the evolution of vacancy defects in Pu-Ga alloys. Temperature changes could affect the clustering behaviour of mono vacancies, and critical temperatures initializing the nucleation of vacancy clusters are observed. On the other hand, adding Ga contents in Pu-Ga alloys could increase the migration energy of and attractive interaction among vacancies, leading to increased vacancy cluster numbers at high temperatures.},
author = {Xu, Lei and Wang, Li-Fang and Chen, Xin and Gao, Xingyu and Shang, Hong-Hui and Liu, Hai-Feng and Song, Hai-Feng},
doi = {https://doi.org/10.1016/j.comptc.2021.113338},
issn = {2210-271X},
journal = {Computational and Theoretical Chemistry},
keywords = { Pu-Ga alloy, actinide metals, atomistic kinetic Monte Carlo, dynamical evolution, molecular dynamics,vacancy defects},
pages = {113338},
title = {{Long-term behavior of vacancy defects in Pu-Ga alloy: effects of temperature and Ga concentration}},
url = {https://www.sciencedirect.com/science/article/pii/S2210271X21001961},
year = {2021}
}

Vacancy and its clusters are among the most important defects induced by self-irradiation in plutonium-gallium (Pu-Ga) alloys. For decades-long stockpiles, the generation and evolution of vacancy defects could cause void swelling and helium bubble formation, resulting in the ageing of the Pu-Ga alloys. Therefore, to shed light on the ageing mechanisms caused by vacancies in Pu-Ga alloys, the long-term behaviour of vacancy defects in Pu-Ga alloys is simulated employing an AKMC model parameterized by molecular statics calculations. By tracking the number of vacancy defects, the size distribution of vacancy clusters, and the largest vacancy clusters over time, we found that temperature and Ga concentration significantly influence the evolution of vacancy defects in Pu-Ga alloys. Temperature changes could affect the clustering behaviour of mono vacancies, and critical temperatures initializing the nucleation of vacancy clusters are observed. On the other hand, adding Ga contents in Pu-Ga alloys could increase the migration energy of and attractive interaction among vacancies, leading to increased vacancy cluster numbers at high temperatures.

@article{Shang2021_CPC_aims,
author = {Shang, Honghui and Duan, Xiaohui and Li, Fang and Zhang, Libo and Xu, Zhiqian and Liu, Kan and Luo, Haiwen and Ji, Yingrui and Zhao, Wenxuan and Xue, Wei and Chen, Li and Zhang, Yunquan},
doi = {10.1016/j.cpc.2021.108045},
file = {:C$\backslash$:/Users/shanghui/Desktop/papers/1-s2.0-S0010465521001570-main.pdf:pdf},
issn = {00104655},
journal = {Computer Physics Communications},
keywords = {density-functional perturbation theory,many-core architecture},
month = {oct},
pages = {108045},
publisher = {Elsevier B.V.},
title = {{Many-core acceleration of the first-principles all-electron quantum perturbation calculations}},
url = {https://doi.org/10.1016/j.cpc.2021.108045 https://linkinghub.elsevier.com/retrieve/pii/S0010465521001570},
volume = {267},
year = {2021}
}

@article{Li2021,
abstract = {Two-dimensional (2D) non-van der Waals magnetic materials have attracted considerable attention due to their high-temperature ferromagnetism, active surface/interface properties originating from dangling bonds, and good stability under ambient conditions. Here, we demonstrate the controlled synthesis and systematic Raman investigation of ultrathin non-van der Waals antiferromagnetic $\alpha$-MnSe single crystals. Square and triangular nanosheets with different growth orientations can be achieved by introducing different precursors via the atmospheric chemical vapor deposition (APCVD) method. The temperature-dependent resonant enhancement in the Raman intensity of two peaks at 233.8 cm-1 and 459.9 cm-1 gives obvious evidence that the antiferromagnetic spin-ordering is below TN ∼ 160 K. Besides, a new peak located at 254.2 cm-1, gradually appearing as the temperature decreased from 180 K to 100 K, may also be a signature of phase transition from paramagnetic to antiferromagnetic. The phonon dispersion spectra of $\alpha$-MnSe simulated by density functional perturbation theory (DFPT) match well with the observed Raman signals. Moreover, a fabricated $\alpha$-MnSe phototransistor exhibits p-type conducting behavior and high photodetection performance. We believe that these findings will be beneficial for the applications of 2D $\alpha$-MnSe in magnetic and semiconducting fields.},
author = {Li, Ningning and Zhu, Leilei and Shang, Honghui and Wang, Feng and Zhang, Yu and Yao, Yuyu and Wang, Junjun and Zhan, Xueying and Wang, Fengmei and He, Jun and Wang, Zhenxing},
doi = {10.1039/d1nr00822f},
file = {:C$\backslash$:/Users/shanghui/work/shanghui{\_}latex/my{\_}publication/2021{\_}Li{\_}Zhu{\_}Shang{\_}Nanoscale.pdf:pdf},
issn = {20403372},
journal = {Nanoscale},
number = {14},
pages = {6953--6964},
pmid = {33885497},
publisher = {Royal Society of Chemistry},
title = {{Controlled synthesis and Raman study of a 2D antiferromagnetic P-type semiconductor: $\alpha$-MnSe}},
volume = {13},
year = {2021}
}

Two-dimensional (2D) non-van der Waals magnetic materials have attracted considerable attention due to their high-temperature ferromagnetism, active surface/interface properties originating from dangling bonds, and good stability under ambient conditions. Here, we demonstrate the controlled synthesis and systematic Raman investigation of ultrathin non-van der Waals antiferromagnetic $α$-MnSe single crystals. Square and triangular nanosheets with different growth orientations can be achieved by introducing different precursors via the atmospheric chemical vapor deposition (APCVD) method. The temperature-dependent resonant enhancement in the Raman intensity of two peaks at 233.8 cm-1 and 459.9 cm-1 gives obvious evidence that the antiferromagnetic spin-ordering is below TN ∼ 160 K. Besides, a new peak located at 254.2 cm-1, gradually appearing as the temperature decreased from 180 K to 100 K, may also be a signature of phase transition from paramagnetic to antiferromagnetic. The phonon dispersion spectra of $α$-MnSe simulated by density functional perturbation theory (DFPT) match well with the observed Raman signals. Moreover, a fabricated $α$-MnSe phototransistor exhibits p-type conducting behavior and high photodetection performance. We believe that these findings will be beneficial for the applications of 2D $α$-MnSe in magnetic and semiconducting fields.

@article{Shang2021_JPCA_EPC,
abstract = {Since the interaction between electrons and atomic nuclei can affect the electronic structure, in recent years, first-principles-based electron-phonon renormalization methods have been applied in the condensed matter physics community to account for the influence of the electron-phonon coupling in solid systems. However, little is yet known about the behavior and trends of the electron-phonon renormalization in the molecules. In this work, the method for the electron-phonon renormalization in molecules has been derived, using which, we exhaustively investigate the zero-point renormalization in 32 molecules with three different density functions. We find that the renormalization of the highest occupied molecular orbital-lowest unoccupied molecular orbital gap due to electron-vibration coupling does not relate to the atomic masses but quite relates to the electronic structure properties of the molecules.},
author = {Shang, Honghui and Yang, Jinlong},
doi = {10.1021/acs.jpca.0c10897},
file = {:C$\backslash$:/Users/shanghui/Desktop/papers/acs.jpca.0c10897.pdf:pdf},
issn = {1089-5639},
journal = {The Journal of Physical Chemistry A},
month = {apr},
number = {12},
pages = {2682--2689},
pmid = {33755483},
title = {{Capturing the Electron–Phonon Renormalization in Molecules from First-Principles}},
url = {https://pubs.acs.org/doi/10.1021/acs.jpca.0c10897},
volume = {125},
year = {2021}
}

Since the interaction between electrons and atomic nuclei can affect the electronic structure, in recent years, first-principles-based electron-phonon renormalization methods have been applied in the condensed matter physics community to account for the influence of the electron-phonon coupling in solid systems. However, little is yet known about the behavior and trends of the electron-phonon renormalization in the molecules. In this work, the method for the electron-phonon renormalization in molecules has been derived, using which, we exhaustively investigate the zero-point renormalization in 32 molecules with three different density functions. We find that the renormalization of the highest occupied molecular orbital-lowest unoccupied molecular orbital gap due to electron-vibration coupling does not relate to the atomic masses but quite relates to the electronic structure properties of the molecules.

@article{Shang2021_JPCC_EPC,
abstract = {Electron-phonon (e-ph) interaction plays an important role in addressing the renormalization of the electronic structure properties. Even at 0 K, such e-ph renormalization still exists because of the zero-point motion of the nuclei, which is known as zero-point renormalization (ZPR). Cardona and Thewalt have found that, for monoatomic materials, the ZPR should be proportional to the inverse square root of the atomic mass. In order to thoughtfully examine the mass factor with the accurate all-electron first-principles approach, we calculate the ZPR of the electronic structure for 82 octet binary materials in both the zincblende and the rocksalt structures. We found that only considering the mass factor is not enough for the ZPR, especially for the investigated polar materials. Besides the mass factor, the lattice geometry, the electronic band structure properties, and the long-range polar corrections are also need to be considered.},
author = {Shang, Honghui and Zhao, Jin and Yang, Jinlong},
doi = {10.1021/acs.jpcc.1c00861},
file = {:C$\backslash$:/Users/shanghui/Desktop/papers/acs.jpcc.1c00861.pdf:pdf},
issn = {1932-7447},
journal = {The Journal of Physical Chemistry C},
month = {mar},
number = {11},
pages = {6479--6485},
title = {{Assessment of the Mass Factor for the Electron–Phonon Coupling in Solids}},
url = {https://pubs.acs.org/doi/10.1021/acs.jpcc.1c00861},
volume = {125},
year = {2021}
}

Electron-phonon (e-ph) interaction plays an important role in addressing the renormalization of the electronic structure properties. Even at 0 K, such e-ph renormalization still exists because of the zero-point motion of the nuclei, which is known as zero-point renormalization (ZPR). Cardona and Thewalt have found that, for monoatomic materials, the ZPR should be proportional to the inverse square root of the atomic mass. In order to thoughtfully examine the mass factor with the accurate all-electron first-principles approach, we calculate the ZPR of the electronic structure for 82 octet binary materials in both the zincblende and the rocksalt structures. We found that only considering the mass factor is not enough for the ZPR, especially for the investigated polar materials. Besides the mass factor, the lattice geometry, the electronic band structure properties, and the long-range polar corrections are also need to be considered.

@article{Shang2021_AIP_Sternheimer,
author = {Shang, Honghui},
doi = {10.1063/5.0029361},
file = {:C$\backslash$:/Users/shanghui/Desktop/papers/5.0029361.pdf:pdf},
issn = {2158-3226},
journal = {AIP Advances},
month = {jan},
number = {1},
pages = {015224},
publisher = {AIP Publishing, LLC},
title = {{The Sternheimer approach to all-electron real-space density-functional perturbation theory with atomic basis set}},
url = {https://doi.org/10.1063/5.0029361 http://aip.scitation.org/doi/10.1063/5.0029361},
volume = {11},
year = {2021}
}

@article{Shang2021_AIP_Raman,
annote = {doi: 10.1063/5.0040190},
author = {Shang, Honghui and Wang, Haidi},
doi = {10.1063/5.0040190},
file = {:C$\backslash$:/Users/shanghui/work/shanghui{\_}latex/my{\_}publication/2021{\_}Shang{\_}deep{\_}Raman.pdf:pdf},
journal = {AIP Advances},
month = {mar},
number = {3},
pages = {35105},
publisher = {American Institute of Physics},
title = {{Anharmonic Raman spectra simulation of crystals from deep neural networks}},
url = {https://doi.org/10.1063/5.0040190},
volume = {11},
year = {2021}
}

@article{Shang2021_CPC_ntpoly,
title = {Efficient parallel linear scaling method to get the response density matrix in all-electron real-space density-functional perturbation theory},
journal = {Computer Physics Communications},
volume = {258},
pages = {107613},
year = {2021},
issn = {0010-4655},
doi = {https://doi.org/10.1016/j.cpc.2020.107613},
url = {https://www.sciencedirect.com/science/article/pii/S0010465520302940},
author = {Honghui Shang and WanZhen Liang and Yunquan Zhang and Jinlong Yang},
keywords = {Density-functional perturbation theory, Linear scaling, MPI, Numeric atomic orbitals, Density-function theory},
abstract = {The real-space density-functional perturbation theory (DFPT) for the computations of the response properties with respect to the atomic displacement and homogeneous electric field perturbation has been recently developed and implemented into the all-electron, numeric atom-centered orbitals electronic structure package FHI-aims. It is found that the bottleneck for large scale applications is the computation of the response density matrix, which scales as O(N3). Here for the response properties with respect to the homogeneous electric field, we present an efficient parallel linear scaling algorithm for the response density matrix calculation. Our scheme is based on the second-order trace-correcting purification and the parallel sparse matrix–matrix multiplication algorithms. The new scheme reduces the formal scaling from O(N3) to O(N), and shows good parallel scalability over tens of thousands of cores. As demonstrated by extensive validation, we achieve a rapid computation of accurate polarizabilities using DFPT. Finally, the computational efficiency of this scheme has been illustrated by making the scaling tests and scalability tests on massively parallel computer systems.}
}

The real-space density-functional perturbation theory (DFPT) for the computations of the response properties with respect to the atomic displacement and homogeneous electric field perturbation has been recently developed and implemented into the all-electron, numeric atom-centered orbitals electronic structure package FHI-aims. It is found that the bottleneck for large scale applications is the computation of the response density matrix, which scales as O(N3). Here for the response properties with respect to the homogeneous electric field, we present an efficient parallel linear scaling algorithm for the response density matrix calculation. Our scheme is based on the second-order trace-correcting purification and the parallel sparse matrix–matrix multiplication algorithms. The new scheme reduces the formal scaling from O(N3) to O(N), and shows good parallel scalability over tens of thousands of cores. As demonstrated by extensive validation, we achieve a rapid computation of accurate polarizabilities using DFPT. Finally, the computational efficiency of this scheme has been illustrated by making the scaling tests and scalability tests on massively parallel computer systems.

@article{Shang2020_FC_MP2,
abstract = {We present an implementation of the canonical and Laplace-transformed formulation of the second-order M{\o}ller–Plesset perturbation theory under periodic boundary conditions using numerical atomic orbitals. To validate our approach, we show that our results of the Laplace-transformed MP2 correlation correction for the total energy and the band gap are in excellent agreement with the results of the canonical MP2 formulation. We have calculated the binding energy curve for the stacked trans-polyacetylene at the Hartree–Fock + MP2 level as a preliminary application.},
author = {Shang, Honghui and Yang, Jinlong},
doi = {10.3389/fchem.2020.589992},
file = {:C$\backslash$:/Users/shanghui/work/shanghui{\_}latex/my{\_}publication/2020{\_}Shang{\_}MP2.pdf:pdf},
isbn = {2296-2646},
issn = {2296-2646},
journal = {Frontiers in Chemistry},
month = {nov},
pages = {956},
title = {{Implementation of Laplace Transformed MP2 for Periodic Systems With Numerical Atomic Orbitals}},
url = {https://www.frontiersin.org/article/10.3389/fchem.2020.589992 https://www.frontiersin.org/articles/10.3389/fchem.2020.589992/full},
volume = {8},
year = {2020}
}

We present an implementation of the canonical and Laplace-transformed formulation of the second-order Møller–Plesset perturbation theory under periodic boundary conditions using numerical atomic orbitals. To validate our approach, we show that our results of the Laplace-transformed MP2 correlation correction for the total energy and the band gap are in excellent agreement with the results of the canonical MP2 formulation. We have calculated the binding energy curve for the stacked trans-polyacetylene at the Hartree–Fock + MP2 level as a preliminary application.

@article{Shen2020,
author = {Shen, Tong and Zhang, Xiao-Wei and Shang, Honghui and Zhang, Min-Ye and Wang, Xinqiang and Wang, En-Ge and Jiang, Hong and Li, Xin-Zheng},
doi = {10.1103/PhysRevB.102.045117},
file = {:C$\backslash$:/Users/shanghui/work/shanghui{\_}latex/my{\_}publication/2020{\_}Shen{\_}PRB.pdf:pdf},
journal = {Phys. Rev. B},
number = {4},
pages = {45117},
publisher = {American Physical Society},
title = {{Influence of high-energy local orbitals and electron-phonon interactions on the band gaps and optical absorption spectra of hexagonal boron nitride}},
url = {https://link.aps.org/doi/10.1103/PhysRevB.102.045117},
volume = {102},
year = {2020}
}

@article{Shang2020_CPC_HONPAS,
author = {Shang, Honghui and Xu, Lei and Wu, Baodong and Qin, Xinming and Zhang, Yunquan and Yang, Jinlong},
doi = {10.1016/j.cpc.2020.107204},
file = {:C$\backslash$:/Users/shanghui/Desktop/papers/1-s2.0-S0010465520300448-main.pdf:pdf},
issn = {00104655},
journal = {Computer Physics Communications},
month = {sep},
pages = {107204},
publisher = {Elsevier B.V.},
title = {{The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package}},
url = {https://doi.org/10.1016/j.cpc.2020.107204 https://linkinghub.elsevier.com/retrieve/pii/S0010465520300448},
volume = {254},
year = {2020}
}

@article{Qin2020_HONPAS,
abstract = {Hybrid density-functional calculation is one of the most commonly adopted electronic structure theories in computational chemistry and materials science because of its balance between accuracy and computational cost. Recently, we have developed a novel scheme called NAO2GTO to achieve linear scaling (Order-N) calculations for hybrid density-functionals. In our scheme, the most time-consuming step is the calculation of the electron repulsion integrals (ERIs) part, so creating an even distribution of these ERIs in parallel implementation is an issue of particular importance. Here, we present two static scalable distributed algorithms for the ERIs computation. Firstly, the ERIs are distributed over ERIs shell pairs. Secondly, the ERIs are distributed over ERIs shell quartets. In both algorithms, the calculation of ERIs is independent of each other, so the communication time is minimized. We show our speedup results to demonstrate the performance of these static parallel distributed algorithms in the Hefei Order-N packages for ab initio simulations.},
author = {Qin, Xinming and Shang, Honghui and Xu, Lei and Hu, Wei and Yang, Jinlong and Li, Shigang and Zhang, Yunquan},
doi = {10.1177/1094342019845046},
file = {:C$\backslash$:/Users/shanghui/work/shanghui{\_}latex/my{\_}publication/2020{\_}Qin{\_}Shang{\_}IJHPCA.pdf:pdf},
issn = {17412846},
journal = {International Journal of High Performance Computing Applications},
keywords = {Distributed algorithms,HONPAS package,electron repulsion integrals,hybrid density-functional calculations,parallel implementation},
month = {mar},
number = {2},
pages = {159--168},
title = {{The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package}},
url = {http://journals.sagepub.com/doi/10.1177/1094342019845046},
volume = {34},
year = {2020}
}

Hybrid density-functional calculation is one of the most commonly adopted electronic structure theories in computational chemistry and materials science because of its balance between accuracy and computational cost. Recently, we have developed a novel scheme called NAO2GTO to achieve linear scaling (Order-N) calculations for hybrid density-functionals. In our scheme, the most time-consuming step is the calculation of the electron repulsion integrals (ERIs) part, so creating an even distribution of these ERIs in parallel implementation is an issue of particular importance. Here, we present two static scalable distributed algorithms for the ERIs computation. Firstly, the ERIs are distributed over ERIs shell pairs. Secondly, the ERIs are distributed over ERIs shell quartets. In both algorithms, the calculation of ERIs is independent of each other, so the communication time is minimized. We show our speedup results to demonstrate the performance of these static parallel distributed algorithms in the Hefei Order-N packages for ab initio simulations.

@article{Shang2020_JPCA,
author = {Shang, Honghui and Yang, Jinlong},
doi = {10.1021/acs.jpca.0c01453},
file = {:C$\backslash$:/Users/shanghui/Desktop/papers/acs.jpca.0c01453.pdf:pdf},
issn = {1089-5639},
journal = {The Journal of Physical Chemistry A},
month = {apr},
number = {14},
pages = {2897--2906},
title = {{The Moving-Grid Effect in the Harmonic Vibrational Frequency Calculations with Numeric Atom-Centered Orbitals}},
url = {https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c01453},
volume = {124},
year = {2020}
}

@inproceedings{SC19,
author = {Li, Kun and Shang, Honghui and Zhang, Yunquan and Li, Shigang and Wu, Baodong and Wang, Dong and Zhang, Libo and Li, Fang and Chen, Dexun and Wei, Zhiqiang},
booktitle = {Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis},
file = {:C$\backslash$:/Users/shanghui/Desktop/papers/a68-li.pdf:pdf},
organization = {ACM},
pages = {68},
title = {{OpenKMC: a KMC design for hundred-billion-atom simulation using millions of cores on Sunway Taihulight}},
year = {2019}
}

@article{Shang2019_PRR_EPC,
author = {Shang, Honghui and Argondizzo, Adam and Tan, Shijing and Zhao, Jin and Rinke, Patrick and Carbogno, Christian and Scheffler, Matthias and Petek, Hrvoje},
doi = {10.1103/PhysRevResearch.1.033153},
file = {:C$\backslash$:/Users/shanghui/Desktop/papers/PhysRevResearch.1.033153.pdf:pdf},
journal = {Phys. Rev. Research},
number = {3},
pages = {33153},
publisher = {American Physical Society},
title = {{Electron-phonon coupling in {\$}d{\$}-electron solids: A temperature-dependent study of rutile {\$}\backslashmathrm{\{}Ti{\}}{\{}\backslashmathrm{\{}O{\}}{\}}{\_}{\{}2{\}}{\$} by first-principles theory and two-photon photoemission}},
url = {https://link.aps.org/doi/10.1103/PhysRevResearch.1.033153},
volume = {1},
year = {2019}
}

@article{Shang2018,
abstract = {Within density-functional theory, perturbation theory (PT) is the state-of-the-art formalism for assessing the response to homogeneous electric fields and the associated material properties, e.g., polarizabilities, dielectric constants, and Raman intensities. Here, we derive a real-space formulation of PT and present an implementation within the all-electron, numeric atom-centered orbitals electronic structure code FHI-aims that allows for massively parallel calculations. As demonstrated by extensive validation, we achieve a rapid computation of accurate response properties of molecules and solids. As an application showcase, we present harmonic and anharmonic Raman spectra, the latter obtained by combining hundreds of thousands of PT calculations with ab initio molecular dynamics. By using the PBE exchange-correlation functional with many-body van der Waals corrections, we obtain spectra in good agreement with experiment especially with respect to lineshapes for the isolated paracetamol molecule and two polymorphs of the paracetamol crystal.},
author = {Shang, Honghui and Raimbault, Nathaniel and Rinke, Patrick and Scheffler, Matthias and Rossi, Mariana and Carbogno, Christian},
doi = {10.1088/1367-2630/aace6d},
file = {:C$\backslash$:/Users/shanghui/AppData/Local/Mendeley Ltd./Mendeley Desktop/Downloaded/Shang et al. - 2018 - All-electron, real-space perturbation theory for homogeneous electric fields theory, implementation, and applicati.pdf:pdf},
issn = {1367-2630},
journal = {New Journal of Physics},
month = {jul},
number = {7},
pages = {073040},
title = {{All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT}},
url = {http://stacks.iop.org/1367-2630/20/i=7/a=073040?key=crossref.b45b8680fc0308226fe0611417a68450},
volume = {20},
year = {2018}
}

Within density-functional theory, perturbation theory (PT) is the state-of-the-art formalism for assessing the response to homogeneous electric fields and the associated material properties, e.g., polarizabilities, dielectric constants, and Raman intensities. Here, we derive a real-space formulation of PT and present an implementation within the all-electron, numeric atom-centered orbitals electronic structure code FHI-aims that allows for massively parallel calculations. As demonstrated by extensive validation, we achieve a rapid computation of accurate response properties of molecules and solids. As an application showcase, we present harmonic and anharmonic Raman spectra, the latter obtained by combining hundreds of thousands of PT calculations with ab initio molecular dynamics. By using the PBE exchange-correlation functional with many-body van der Waals corrections, we obtain spectra in good agreement with experiment especially with respect to lineshapes for the isolated paracetamol molecule and two polymorphs of the paracetamol crystal.

@article{Shang2017_CPC,
author = {Shang, Honghui and Carbogno, Christian and Rinke, Patrick and Scheffler, Matthias},
doi = {10.1016/j.cpc.2017.02.001},
file = {:C$\backslash$:/Users/shanghui/AppData/Local/Mendeley Ltd./Mendeley Desktop/Downloaded/Shang et al. - 2017 - Lattice dynamics calculations based on density-functional perturbation theory in real space.pdf:pdf},
issn = {00104655},
journal = {Computer Physics Communications},
keywords = {Atom-centered basis functions,Density-function theory,Density-functional perturbation theory,Lattice dynamics},
month = {jun},
pages = {26--46},
title = {{Lattice dynamics calculations based on density-functional perturbation theory in real space}},
url = {http://www.sciencedirect.com/science/article/pii/S0010465517300437 https://linkinghub.elsevier.com/retrieve/pii/S0010465517300437},
volume = {215},
year = {2017}
}

@article{Simon2017,
abstract = {Abstract The role of Li in Li/MgO as a catalyst for oxidative coupling of methane (OCM) is to promote MgO surface morphology change rather than serve as a constituent of catalytically active sites. While Li/MgO is unstable at realistic conditions with respect to loss of Li, the resulting samples show enhanced selectivity towards C2 hydrocarbons versus CO2, although activity is low and close to pristine MgO. The way (co-)doping with alio-valent metal ions affects the catalytic performance of Li/MgO has now been explored. To analyze the structure and the stability of the samples, catalysts with well-defined stoichiometry were prepared using a co-precipitation method with freeze-drying and subsequent annealing. Gd and Fe were used as dopants. Apart from their potential direct role in catalysis, these dopants are anticipated to stabilize Li in the catalyst under the reaction conditions, allowing further clarification of the role of Li. In the case of Gd/Li co-doping, changes observed in EPR and 7Li-NMR spectra indicate the formation of correlated, next-neighbor Li?Mg???Gd+Mg pairs co-existing with ��isolated�� Gd3+ ions at octahedral Mg lattice sites. For Li/Fe co-doping, no significant change in the EPR pattern is observed in the presence of Li+ ions, indicating a larger distance between the Li+ and Fe3+ cations in the MgO lattice. Hybrid DFT calculations explain the difference between Fe and Gd co-doping by a less efficient screening of the Coulomb repulsion between Gd3+ and neighboring cations in Gd doped samples, leading to the stabilization of LiMg near GdMg.},
author = {Simon, Ulla and {Alarc{\'{o}}n Villaseca}, Sebasti{\'{a}}n and Shang, Honghui and Levchenko, Sergey V and Arndt, Sebastian and Epping, Jan D and G{\"{o}}rke, Oliver and Scheffler, Matthias and Schom{\"{a}}cker, Reinhard and van Tol, Johan and Ozarowski, Andrew and Dinse, Klaus-Peter},
doi = {10.1002/cctc.201700610},
file = {:C$\backslash$:/Users/shanghui/AppData/Local/Mendeley Ltd./Mendeley Desktop/Downloaded/Simon et al. - 2017 - LiMgO Catalysts Doped with Alio-valent Ions. Part II Local Topology Unraveled by EPRNMR and DFT Modeling.pdf:pdf},
issn = {18673880},
journal = {ChemCatChem},
keywords = {EPR spectrocopy,NMR spectroscopy,alio-valent doping,charge compensating defects,density functional calculations},
month = {sep},
number = {18},
pages = {3597--3610},
title = {{Li/MgO Catalysts Doped with Alio-valent Ions. Part II: Local Topology Unraveled by EPR/NMR and DFT Modeling}},
url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/cctc.201700610 http://doi.wiley.com/10.1002/cctc.201700610},
volume = {9},
year = {2017}
}

Abstract The role of Li in Li/MgO as a catalyst for oxidative coupling of methane (OCM) is to promote MgO surface morphology change rather than serve as a constituent of catalytically active sites. While Li/MgO is unstable at realistic conditions with respect to loss of Li, the resulting samples show enhanced selectivity towards C2 hydrocarbons versus CO2, although activity is low and close to pristine MgO. The way (co-)doping with alio-valent metal ions affects the catalytic performance of Li/MgO has now been explored. To analyze the structure and the stability of the samples, catalysts with well-defined stoichiometry were prepared using a co-precipitation method with freeze-drying and subsequent annealing. Gd and Fe were used as dopants. Apart from their potential direct role in catalysis, these dopants are anticipated to stabilize Li in the catalyst under the reaction conditions, allowing further clarification of the role of Li. In the case of Gd/Li co-doping, changes observed in EPR and 7Li-NMR spectra indicate the formation of correlated, next-neighbor Li?Mg???Gd+Mg pairs co-existing with ��isolated�� Gd3+ ions at octahedral Mg lattice sites. For Li/Fe co-doping, no significant change in the EPR pattern is observed in the presence of Li+ ions, indicating a larger distance between the Li+ and Fe3+ cations in the MgO lattice. Hybrid DFT calculations explain the difference between Fe and Gd co-doping by a less efficient screening of the Coulomb repulsion between Gd3+ and neighboring cations in Gd doped samples, leading to the stabilization of LiMg near GdMg.

@article{Sezen2015,
abstract = {Despite their pronounced importance for oxide-based photochemistry, optoelectronics and photovoltaics, only fairly little is known about the polaron lifetimes and binding energies. Polarons represent a crucial intermediate step populated immediately after dissociation of the excitons formed in the primary photoabsorption process. Here we present a novel approach to studying photoexcited polarons in an important photoactive oxide, ZnO, using infrared (IR) reflection-absorption spectroscopy (IRRAS) with a time resolution of 100 ms. For well-defined (10-10) oriented ZnO single-crystal substrates, we observe intense IR absorption bands at around 200 meV exhibiting a pronounced temperature dependence. On the basis of first-principles-based electronic structure calculations, we assign these features to hole polarons of intermediate coupling strength.},
author = {Sezen, Hikmet and Shang, Honghui and Bebensee, Fabian and Yang, Chengwu and Buchholz, Maria and Nefedov, Alexei and Heissler, Stefan and Carbogno, Christian and Scheffler, Matthias and Rinke, Patrick and W{\"{o}}ll, Christof},
doi = {10.1038/ncomms7901},
file = {:C$\backslash$:/Users/shanghui/AppData/Local/Mendeley Ltd./Mendeley Desktop/Downloaded/Sezen et al. - 2015 - Evidence for photogenerated intermediate hole polarons in ZnO(2).pdf:pdf},
issn = {2041-1723},
journal = {Nature Communications},
month = {dec},
number = {1},
pages = {6901},
pmid = {25902307},
title = {{Evidence for photogenerated intermediate hole polarons in ZnO}},
url = {http://www.nature.com/articles/ncomms7901},
volume = {6},
year = {2015}
}

Despite their pronounced importance for oxide-based photochemistry, optoelectronics and photovoltaics, only fairly little is known about the polaron lifetimes and binding energies. Polarons represent a crucial intermediate step populated immediately after dissociation of the excitons formed in the primary photoabsorption process. Here we present a novel approach to studying photoexcited polarons in an important photoactive oxide, ZnO, using infrared (IR) reflection-absorption spectroscopy (IRRAS) with a time resolution of 100 ms. For well-defined (10-10) oriented ZnO single-crystal substrates, we observe intense IR absorption bands at around 200 meV exhibiting a pronounced temperature dependence. On the basis of first-principles-based electronic structure calculations, we assign these features to hole polarons of intermediate coupling strength.

@article{Argondizzo2015,
author = {Argondizzo, Adam and Cui, Xuefeng and Wang, Cong and Sun, Huijuan and Shang, Honghui and Zhao, Jin and Petek, Hrvoje},
doi = {10.1103/PhysRevB.91.155429},
file = {:C$\backslash$:/Users/shanghui/AppData/Local/Mendeley Ltd./Mendeley Desktop/Downloaded/Argondizzo et al. - 2015 - Ultrafast multiphoton pump-probe photoemission excitation pathways in rutile TiO 2 ( 110 ).pdf:pdf},
issn = {1098-0121},
journal = {Physical Review B},
month = {apr},
number = {15},
pages = {155429},
title = {{Ultrafast multiphoton pump-probe photoemission excitation pathways in rutile TiO 2 ( 110 )}},
url = {http://link.aps.org/doi/10.1103/PhysRevB.91.155429},
volume = {91},
year = {2015}
}

@article{Qin2014,
author = {Qin, Xinming and Shang, Honghui and Xiang, Hongjun and Li, Zhenyu and Yang, Jinlong},
doi = {10.1002/qua.24837},
file = {:C$\backslash$:/Users/shanghui/AppData/Local/Mendeley Ltd./Mendeley Desktop/Downloaded/Qin et al. - 2014 - HONPAS A linear scaling open-source solution for large system simulations.pdf:pdf},
issn = {00207608},
journal = {International Journal of Quantum Chemistry},
month = {may},
number = {10},
pages = {647--655},
title = {{HONPAS: A linear scaling open-source solution for large system simulations}},
url = {http://doi.wiley.com/10.1002/qua.24837},
volume = {115},
year = {2015}
}

@article{Shang2011,
abstract = {We present an efficient O(N) implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals (NAOs). NAOs of valence electrons are fitted with gaussian-type orbitals, which is convenient for the calculation of electron repulsion integrals and the construction of Hartree-Fock exchange matrix elements. All other parts of Hamiltonian matrix elements are constructed directly with NAOs. The strict locality of NAOs is adopted as an efficient two-electron integral screening technique to speed up calculations.},
author = {Shang, Honghui and Li, Zhenyu and Yang, Jinlong},
doi = {10.1063/1.3610379},
file = {:C$\backslash$:/Users/shanghui/AppData/Local/Mendeley Ltd./Mendeley Desktop/Downloaded/Shang, Li, Yang - 2011 - Implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals basis.pdf:pdf},
institution = {Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China.},
issn = {0021-9606},
journal = {The Journal of Chemical Physics},
month = {jul},
number = {3},
pages = {034110},
pmid = {21786990},
title = {{Implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals: Basis function fitting and integral screening}},
url = {http://aip.scitation.org/doi/10.1063/1.3610379},
volume = {135},
year = {2011}
}

We present an efficient O(N) implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals (NAOs). NAOs of valence electrons are fitted with gaussian-type orbitals, which is convenient for the calculation of electron repulsion integrals and the construction of Hartree-Fock exchange matrix elements. All other parts of Hamiltonian matrix elements are constructed directly with NAOs. The strict locality of NAOs is adopted as an efficient two-electron integral screening technique to speed up calculations.

@article{Shang2010-IRPC,
abstract = {We discuss in this review recent progress, especially by our group,$\backslash$non linear scaling algorithms for electronic structure calculations$\backslash$nwith numerical atomic basis sets. The principles of the construction$\backslash$nof numerical basis sets and the Hamiltonian are introduced first.$\backslash$nThen we discuss how to solve the single-electron equation self-consistently,$\backslash$nand how to obtain electronic properties via post-self-consistent-field$\backslash$nprocesses in a linear scaling way. The linear response calculation$\backslash$nwith linear scaling is also introduced. Numerical implementation$\backslash$nis emphasized, with some applications presented for demonstration$\backslash$npurposes.},
author = {Shang, Honghui and Xiang, Hongjun and Li, Zhenyu and Yang, Jinlong},
doi = {10.1080/0144235X.2010.520454},
file = {:C$\backslash$:/Users/shanghui/AppData/Local/Mendeley Ltd./Mendeley Desktop/Downloaded/Shang et al. - 2010 - Linear scaling electronic structure calculations with numerical atomic basis set.pdf:pdf},
isbn = {0144-235X},
issn = {0144-235X},
journal = {International Reviews in Physical Chemistry},
month = {oct},
number = {4},
pages = {665--691},
title = {{Linear scaling electronic structure calculations with numerical atomic basis set}},
url = {http://www.tandfonline.com/doi/abs/10.1080/0144235X.2010.520454},
volume = {29},
year = {2010}
}

We discuss in this review recent progress, especially by our group,$\$non linear scaling algorithms for electronic structure calculations$\$nwith numerical atomic basis sets. The principles of the construction$\$nof numerical basis sets and the Hamiltonian are introduced first.$\$nThen we discuss how to solve the single-electron equation self-consistently,$\$nand how to obtain electronic properties via post-self-consistent-field$\$nprocesses in a linear scaling way. The linear response calculation$\$nwith linear scaling is also introduced. Numerical implementation$\$nis emphasized, with some applications presented for demonstration$\$npurposes.

@article{Shang2010,
abstract = {A method to calculate Hartree-Fock-type exact exchange has been implemented in the electronic structure code SIESTA based on a localized numerical atomic orbital basis set. In our implementation, the electron repulsion integrals are calculated by solving Poisson's equation using the interpolating scaling function method and then doing numerical integration in real-space. Test calculations for both isolated and periodic systems are performed, and good agreement with results calculated by Gaussian03 or Crystal06 packages is obtained.},
author = {Shang, Honghui and Li, Zhenyu and Yang, Jinlong},
doi = {10.1021/jp908836z},
file = {:C$\backslash$:/Users/shanghui/AppData/Local/Mendeley Ltd./Mendeley Desktop/Downloaded/Shang, Li, Yang - 2010 - Implementation of exact exchange with numerical atomic orbitals.pdf:pdf},
institution = {Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China.},
isbn = {1089-5639},
issn = {1089-5639},
journal = {The Journal of Physical Chemistry A},
month = {jan},
number = {2},
pages = {1039--1043},
pmid = {20070129},
title = {{Implementation of Exact Exchange with Numerical Atomic Orbitals}},
url = {https://pubs.acs.org/doi/10.1021/jp908836z},
volume = {114},
year = {2010}
}

A method to calculate Hartree-Fock-type exact exchange has been implemented in the electronic structure code SIESTA based on a localized numerical atomic orbital basis set. In our implementation, the electron repulsion integrals are calculated by solving Poisson's equation using the interpolating scaling function method and then doing numerical integration in real-space. Test calculations for both isolated and periodic systems are performed, and good agreement with results calculated by Gaussian03 or Crystal06 packages is obtained.